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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061104
loop_
_publ_author_name
'Gagliardo, Marcella'
'Dijkstra, Harm P.'
'Coppo, Paolo'
'De Cola, Luisa'
'Lutz, Martin'
'Spek, Anthony L.'
'van Klink, Gerard P. M.'
'van Koten, Gerard'
_publ_section_title
;
 Synthesis, Crystal Structure, and Redox and Photophysical Properties
 of Novel Bisphosphinoaryl RuII-Terpyridine Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5833
_journal_page_last               5840
_journal_paper_doi               10.1021/om049503u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety
'C33 H26 Cl2 N3 P Ru, 0.5(C H2 Cl2), 0.3(C4 H10 O)'
_chemical_formula_sum            'C34.7 H30 Cl3 N3 O0.3 P Ru'
_chemical_formula_weight         732.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.326(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.885(3)
_cell_length_b                   13.6771(15)
_cell_length_c                   35.108(3)
_cell_measurement_temperature    150(2)
_cell_volume                     14882(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.307
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.70 H30 Cl3 N3 O0.30 P Ru'
_cod_database_code               4061104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.545055(11) 0.63526(2) 0.112497(10) 0.02047(11) Uani 1 1 d . . .
Cl11 Cl 0.49965(4) 0.74164(8) 0.05251(3) 0.0320(3) Uani 1 1 d . . .
Cl12 Cl 0.59498(4) 0.63371(7) 0.08100(3) 0.0262(2) Uani 1 1 d . . .
P1 P 0.49872(4) 0.63350(8) 0.14215(4) 0.0253(3) Uani 1 1 d . . .
N11 N 0.52537(11) 0.4988(3) 0.08464(11) 0.0246(8) Uani 1 1 d . . .
N12 N 0.58751(11) 0.5527(2) 0.15684(11) 0.0222(8) Uani 1 1 d . . .
N13 N 0.58249(11) 0.7409(2) 0.15597(11) 0.0228(8) Uani 1 1 d . . .
C11 C 0.49386(15) 0.4766(4) 0.04612(15) 0.0337(11) Uani 1 1 d . . .
H11 H 0.4765 0.5280 0.0284 0.040 Uiso 1 1 calc R . .
C12 C 0.48509(18) 0.3813(4) 0.03050(16) 0.0436(14) Uani 1 1 d . . .
H12 H 0.4624 0.3680 0.0027 0.052 Uiso 1 1 calc R . .
C13 C 0.51021(18) 0.3064(4) 0.05648(17) 0.0441(13) Uani 1 1 d . . .
H13 H 0.5047 0.2406 0.0468 0.053 Uiso 1 1 calc R . .
C14 C 0.54323(18) 0.3277(3) 0.09643(17) 0.0390(12) Uani 1 1 d . . .
H14 H 0.5603 0.2768 0.1148 0.047 Uiso 1 1 calc R . .
C15 C 0.55119(15) 0.4246(3) 0.10953(14) 0.0282(10) Uani 1 1 d . . .
C16 C 0.58745(14) 0.4549(3) 0.14986(14) 0.0250(10) Uani 1 1 d . . .
C17 C 0.61987(16) 0.3966(3) 0.17848(15) 0.0315(11) Uani 1 1 d . . .
H17 H 0.6196 0.3280 0.1741 0.038 Uiso 1 1 calc R . .
C18 C 0.65334(16) 0.4405(3) 0.21433(16) 0.0361(12) Uani 1 1 d . . .
H18 H 0.6762 0.4012 0.2343 0.043 Uiso 1 1 calc R . .
C19 C 0.65366(15) 0.5390(3) 0.22109(15) 0.0321(11) Uani 1 1 d . . .
H19 H 0.6765 0.5684 0.2454 0.038 Uiso 1 1 calc R . .
C110 C 0.61999(14) 0.5951(3) 0.19177(13) 0.0237(9) Uani 1 1 d . . .
C111 C 0.61544(14) 0.7024(3) 0.19236(14) 0.0241(9) Uani 1 1 d . . .
C112 C 0.64186(15) 0.7603(3) 0.22676(15) 0.0349(11) Uani 1 1 d . . .
H112 H 0.6635 0.7313 0.2521 0.042 Uiso 1 1 calc R . .
C113 C 0.63667(17) 0.8599(4) 0.22403(18) 0.0427(13) Uani 1 1 d . . .
H113 H 0.6544 0.9007 0.2474 0.051 Uiso 1 1 calc R . .
C114 C 0.60518(18) 0.8997(3) 0.18660(18) 0.0416(13) Uani 1 1 d . . .
H114 H 0.6018 0.9686 0.1836 0.050 Uiso 1 1 calc R . .
C115 C 0.57850(15) 0.8387(3) 0.15340(16) 0.0310(11) Uani 1 1 d . . .
H115 H 0.5567 0.8670 0.1280 0.037 Uiso 1 1 calc R . .
C116 C 0.52548(16) 0.5708(4) 0.19385(16) 0.0379(12) Uani 1 1 d . . .
C117 C 0.5256(2) 0.4706(4) 0.19613(19) 0.0536(16) Uani 1 1 d . . .
H117 H 0.5072 0.4341 0.1714 0.064 Uiso 1 1 calc R . .
C118 C 0.5518(3) 0.4215(6) 0.2336(2) 0.081(3) Uani 1 1 d . . .
H118 H 0.5511 0.3521 0.2346 0.097 Uiso 1 1 calc R . .
C119 C 0.5788(2) 0.4739(7) 0.2696(2) 0.085(3) Uani 1 1 d . . .
H119 H 0.5968 0.4405 0.2954 0.102 Uiso 1 1 calc R . .
C120 C 0.5797(2) 0.5722(6) 0.26824(18) 0.067(2) Uani 1 1 d . . .
H120 H 0.5984 0.6077 0.2931 0.081 Uiso 1 1 calc R . .
C121 C 0.55315(17) 0.6227(4) 0.23026(16) 0.0459(14) Uani 1 1 d . . .
H121 H 0.5541 0.6921 0.2295 0.055 Uiso 1 1 calc R . .
C122 C 0.48098(14) 0.7501(3) 0.15551(14) 0.0299(10) Uani 1 1 d . . .
C123 C 0.47127(16) 0.7570(4) 0.18943(16) 0.0406(12) Uani 1 1 d . . .
H123 H 0.4740 0.7012 0.2066 0.049 Uiso 1 1 calc R . .
C124 C 0.45759(18) 0.8452(4) 0.19854(18) 0.0462(14) Uani 1 1 d . . .
H124 H 0.4515 0.8494 0.2222 0.055 Uiso 1 1 calc R . .
C125 C 0.45283(18) 0.9253(4) 0.1742(2) 0.0535(15) Uani 1 1 d . . .
H125 H 0.4440 0.9857 0.1811 0.064 Uiso 1 1 calc R . .
C126 C 0.46092(18) 0.9185(4) 0.1389(2) 0.0515(15) Uani 1 1 d . . .
H126 H 0.4566 0.9738 0.1210 0.062 Uiso 1 1 calc R . .
C127 C 0.47517(16) 0.8313(4) 0.12987(17) 0.0401(12) Uani 1 1 d . . .
H127 H 0.4810 0.8271 0.1060 0.048 Uiso 1 1 calc R . .
C128 C 0.44681(14) 0.5722(3) 0.11296(14) 0.0282(10) Uani 1 1 d . . .
C129 C 0.42783(17) 0.5172(3) 0.13318(17) 0.0394(12) Uani 1 1 d . . .
H129 H 0.4427 0.5076 0.1633 0.047 Uiso 1 1 calc R . .
C130 C 0.38743(17) 0.4764(4) 0.10955(18) 0.0471(14) Uani 1 1 d . . .
H130 H 0.3749 0.4382 0.1236 0.057 Uiso 1 1 calc R . .
C131 C 0.36494(18) 0.4906(4) 0.06548(18) 0.0470(14) Uani 1 1 d . . .
H131 H 0.3375 0.4613 0.0493 0.056 Uiso 1 1 calc R . .
C132 C 0.38271(16) 0.5467(4) 0.04597(17) 0.0437(13) Uani 1 1 d . . .
H132 H 0.3670 0.5583 0.0160 0.052 Uiso 1 1 calc R . .
C133 C 0.42351(16) 0.5877(4) 0.06901(16) 0.0384(12) Uani 1 1 d . . .
H133 H 0.4355 0.6265 0.0547 0.046 Uiso 1 1 calc R . .
Ru2 Ru 0.689338(11) 0.11627(2) 0.141915(11) 0.01935(11) Uani 1 1 d . . .
Cl21 Cl 0.74839(4) 0.17931(8) 0.20739(3) 0.0296(3) Uani 1 1 d . . .
Cl22 Cl 0.64108(4) 0.13982(7) 0.17506(4) 0.0287(3) Uani 1 1 d . . .
P2 P 0.73245(4) 0.10006(8) 0.10892(4) 0.0234(3) Uani 1 1 d . . .
N21 N 0.69661(11) -0.0267(2) 0.16175(11) 0.0232(8) Uani 1 1 d . . .
N22 N 0.63955(11) 0.0596(2) 0.09386(11) 0.0226(8) Uani 1 1 d . . .
N23 N 0.66054(11) 0.2412(2) 0.10732(11) 0.0221(8) Uani 1 1 d . . .
C21 C 0.72589(15) -0.0658(3) 0.19880(14) 0.0275(10) Uani 1 1 d . . .
H21 H 0.7461 -0.0239 0.2201 0.033 Uiso 1 1 calc R . .
C22 C 0.72766(15) -0.1651(3) 0.20708(16) 0.0341(11) Uani 1 1 d . . .
H22 H 0.7484 -0.1904 0.2338 0.041 Uiso 1 1 calc R . .
C23 C 0.69885(16) -0.2269(3) 0.17602(17) 0.0368(12) Uani 1 1 d . . .
H23 H 0.7005 -0.2956 0.1805 0.044 Uiso 1 1 calc R . .
C24 C 0.66804(15) -0.1876(3) 0.13877(16) 0.0328(11) Uani 1 1 d . . .
H24 H 0.6478 -0.2293 0.1173 0.039 Uiso 1 1 calc R . .
C25 C 0.66595(14) -0.0872(3) 0.13184(14) 0.0244(9) Uani 1 1 d . . .
C26 C 0.63216(14) -0.0377(3) 0.09418(14) 0.0248(10) Uani 1 1 d . . .
C27 C 0.59504(15) -0.0790(3) 0.06236(15) 0.0317(11) Uani 1 1 d . . .
H27 H 0.5897 -0.1471 0.0626 0.038 Uiso 1 1 calc R . .
C28 C 0.56595(15) -0.0196(3) 0.03031(15) 0.0365(12) Uani 1 1 d . . .
H28 H 0.5406 -0.0472 0.0081 0.044 Uiso 1 1 calc R . .
C29 C 0.57341(15) 0.0806(3) 0.03019(15) 0.0334(11) Uani 1 1 d . . .
H29 H 0.5532 0.1215 0.0083 0.040 Uiso 1 1 calc R . .
C210 C 0.61124(14) 0.1196(3) 0.06291(14) 0.0247(9) Uani 1 1 d . . .
C211 C 0.62414(14) 0.2229(3) 0.06988(13) 0.0236(9) Uani 1 1 d . . .
C212 C 0.60096(14) 0.2971(3) 0.04301(14) 0.0301(10) Uani 1 1 d . . .
H212 H 0.5766 0.2830 0.0164 0.036 Uiso 1 1 calc R . .
C213 C 0.61349(15) 0.3932(3) 0.05508(15) 0.0321(11) Uani 1 1 d . . .
H213 H 0.5976 0.4454 0.0368 0.038 Uiso 1 1 calc R . .
C214 C 0.64880(15) 0.4124(3) 0.09339(14) 0.0284(10) Uani 1 1 d . . .
H214 H 0.6572 0.4778 0.1024 0.034 Uiso 1 1 calc R . .
C215 C 0.67193(14) 0.3351(3) 0.11874(14) 0.0252(10) Uani 1 1 d . . .
H215 H 0.6967 0.3484 0.1451 0.030 Uiso 1 1 calc R . .
C216 C 0.70205(15) 0.1187(3) 0.05095(15) 0.0322(11) Uani 1 1 d . . .
C217 C 0.67065(16) 0.0517(4) 0.02549(15) 0.0403(12) Uani 1 1 d . . .
H217 H 0.6675 -0.0081 0.0375 0.048 Uiso 1 1 calc R . .
C218 C 0.64361(19) 0.0723(5) -0.01803(17) 0.0559(16) Uani 1 1 d . . .
H218 H 0.6222 0.0265 -0.0353 0.067 Uiso 1 1 calc R . .
C219 C 0.6481(2) 0.1581(5) -0.03535(18) 0.0626(17) Uani 1 1 d . . .
H219 H 0.6297 0.1722 -0.0647 0.075 Uiso 1 1 calc R . .
C220 C 0.6789(2) 0.2237(5) -0.01064(18) 0.0588(16) Uani 1 1 d . . .
H220 H 0.6815 0.2836 -0.0230 0.071 Uiso 1 1 calc R . .
C221 C 0.70630(17) 0.2048(4) 0.03199(16) 0.0416(12) Uani 1 1 d . . .
H221 H 0.7281 0.2506 0.0484 0.050 Uiso 1 1 calc R . .
C222 C 0.77861(14) 0.1827(3) 0.12314(14) 0.0290(10) Uani 1 1 d . . .
C223 C 0.77914(16) 0.2747(3) 0.13971(15) 0.0353(11) Uani 1 1 d . . .
H223 H 0.7564 0.2936 0.1459 0.042 Uiso 1 1 calc R . .
C224 C 0.81206(18) 0.3392(4) 0.14742(18) 0.0479(14) Uani 1 1 d . . .
H224 H 0.8117 0.4027 0.1582 0.057 Uiso 1 1 calc R . .
C225 C 0.84546(17) 0.3113(4) 0.13954(18) 0.0500(15) Uani 1 1 d . . .
H225 H 0.8683 0.3557 0.1449 0.060 Uiso 1 1 calc R . .
C226 C 0.84614(18) 0.2198(4) 0.12399(19) 0.0500(15) Uani 1 1 d . . .
H226 H 0.8698 0.2008 0.1192 0.060 Uiso 1 1 calc R . .
C227 C 0.81266(16) 0.1549(4) 0.11515(17) 0.0388(12) Uani 1 1 d . . .
H227 H 0.8129 0.0920 0.1038 0.047 Uiso 1 1 calc R . .
C228 C 0.75954(15) -0.0181(3) 0.11467(15) 0.0295(10) Uani 1 1 d . . .
C229 C 0.75444(19) -0.0778(4) 0.08110(18) 0.0471(14) Uani 1 1 d . . .
H229 H 0.7356 -0.0593 0.0524 0.057 Uiso 1 1 calc R . .
C230 C 0.7772(2) -0.1659(4) 0.0895(2) 0.0683(19) Uani 1 1 d . . .
H230 H 0.7736 -0.2069 0.0663 0.082 Uiso 1 1 calc R . .
C231 C 0.8048(2) -0.1948(4) 0.1310(2) 0.0602(18) Uani 1 1 d . . .
H231 H 0.8198 -0.2553 0.1363 0.072 Uiso 1 1 calc R . .
C232 C 0.81009(19) -0.1344(4) 0.1645(2) 0.0486(15) Uani 1 1 d . . .
H232 H 0.8293 -0.1523 0.1931 0.058 Uiso 1 1 calc R . .
C233 C 0.78744(16) -0.0477(3) 0.15614(17) 0.0384(12) Uani 1 1 d . . .
H233 H 0.7910 -0.0070 0.1795 0.046 Uiso 1 1 calc R . .
Cl31 Cl 0.66185(6) 0.09482(12) 0.29247(6) 0.0690(5) Uani 1 1 d . . .
Cl32 Cl 0.74584(6) 0.01668(12) 0.30833(6) 0.0701(5) Uani 1 1 d . . .
C3 C 0.7082(2) 0.1102(4) 0.2854(2) 0.0621(17) Uani 1 1 d . . .
H3A H 0.6995 0.1133 0.2544 0.075 Uiso 1 1 calc R . .
H3B H 0.7220 0.1733 0.2983 0.075 Uiso 1 1 calc R . .
O4 O 0.7099(2) 0.6049(4) 0.0321(2) 0.066(2) Uiso 0.60 1 d PD . .
C41 C 0.7306(4) 0.5087(7) 0.0543(3) 0.066(3) Uiso 0.60 1 d PD . .
H41A H 0.7496 0.5199 0.0852 0.079 Uiso 0.60 1 calc PR . .
H41B H 0.7081 0.4610 0.0513 0.079 Uiso 0.60 1 calc PR . .
C42 C 0.7549(3) 0.4730(7) 0.0343(3) 0.067(3) Uiso 0.60 1 d PD . .
H42A H 0.7689 0.4113 0.0478 0.100 Uiso 0.60 1 calc PR . .
H42B H 0.7770 0.5210 0.0373 0.100 Uiso 0.60 1 calc PR . .
H42C H 0.7358 0.4617 0.0037 0.100 Uiso 0.60 1 calc PR . .
C43 C 0.6835(4) 0.6594(8) 0.0489(4) 0.079(3) Uiso 0.60 1 d PD . .
H43A H 0.6628 0.6143 0.0518 0.095 Uiso 0.60 1 calc PR . .
H43B H 0.7026 0.6867 0.0776 0.095 Uiso 0.60 1 calc PR . .
C44 C 0.6611(4) 0.7357(7) 0.0202(4) 0.073(3) Uiso 0.60 1 d PD . .
H44A H 0.6436 0.7713 0.0309 0.109 Uiso 0.60 1 calc PR . .
H44B H 0.6423 0.7083 -0.0081 0.109 Uiso 0.60 1 calc PR . .
H44C H 0.6818 0.7807 0.0179 0.109 Uiso 0.60 1 calc PR . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N12 1.943(3) . ?
Ru1 N13 2.072(3) . ?
Ru1 N11 2.073(3) . ?
Ru1 P1 2.2895(12) . ?
Ru1 Cl11 2.4491(11) . ?
Ru1 Cl12 2.4545(11) . ?
P1 C128 1.825(5) . ?
P1 C116 1.829(5) . ?
P1 C122 1.847(4) . ?
N11 C11 1.328(6) . ?
N11 C15 1.371(6) . ?
N12 C110 1.360(5) . ?
N12 C16 1.360(5) . ?
N13 C115 1.343(5) . ?
N13 C111 1.372(5) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.460(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.400(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9500 . ?
C19 C110 1.384(6) . ?
C19 H19 0.9500 . ?
C110 C111 1.478(6) . ?
C111 C112 1.383(6) . ?
C112 C113 1.371(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(7) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.373(7) . ?
C116 C121 1.392(7) . ?
C117 C118 1.384(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.379(11) . ?
C118 H118 0.9500 . ?
C119 C120 1.346(10) . ?
C119 H119 0.9500 . ?
C120 C121 1.407(8) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C122 C123 1.383(6) . ?
C122 C127 1.385(7) . ?
C123 C124 1.387(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.352(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.394(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.384(7) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 C133 1.391(6) . ?
C128 C129 1.393(6) . ?
C129 C130 1.383(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.390(7) . ?
C130 H130 0.9500 . ?
C131 C132 1.354(7) . ?
C131 H131 0.9500 . ?
C132 C133 1.392(7) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
Ru2 N22 1.942(3) . ?
Ru2 N21 2.052(3) . ?
Ru2 N23 2.070(3) . ?
Ru2 P2 2.2919(11) . ?
Ru2 Cl21 2.4338(11) . ?
Ru2 Cl22 2.4679(11) . ?
P2 C216 1.830(5) . ?
P2 C228 1.836(4) . ?
P2 C222 1.839(5) . ?
N21 C21 1.342(5) . ?
N21 C25 1.379(5) . ?
N22 C26 1.357(5) . ?
N22 C210 1.358(5) . ?
N23 C215 1.350(5) . ?
N23 C211 1.367(5) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.471(6) . ?
C26 C27 1.384(6) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(6) . ?
C28 H28 0.9500 . ?
C29 C210 1.398(6) . ?
C29 H29 0.9500 . ?
C210 C211 1.469(6) . ?
C211 C212 1.369(6) . ?
C212 C213 1.388(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.369(7) . ?
C213 H213 0.9500 . ?
C214 C215 1.378(6) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.392(7) . ?
C216 C221 1.394(6) . ?
C217 C218 1.407(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.363(8) . ?
C218 H218 0.9500 . ?
C219 C220 1.362(8) . ?
C219 H219 0.9500 . ?
C220 C221 1.381(7) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C222 C223 1.382(6) . ?
C222 C227 1.393(6) . ?
C223 C224 1.373(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.370(7) . ?
C224 H224 0.9500 . ?
C225 C226 1.370(8) . ?
C225 H225 0.9500 . ?
C226 C227 1.384(7) . ?
C226 H226 0.9500 . ?
C227 H227 0.9500 . ?
C228 C229 1.377(6) . ?
C228 C233 1.389(7) . ?
C229 C230 1.398(8) . ?
C229 H229 0.9500 . ?
C230 C231 1.384(9) . ?
C230 H230 0.9500 . ?
C231 C232 1.378(8) . ?
C231 H231 0.9500 . ?
C232 C233 1.380(6) . ?
C232 H232 0.9500 . ?
C233 H233 0.9500 . ?
Cl31 C3 1.758(6) . ?
Cl32 C3 1.742(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C43 1.497(9) . ?
O4 C41 1.530(9) . ?
C41 C42 1.415(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.413(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139096391
